Size: 238
Comment:
|
Size: 497
Comment:
|
Deletions are marked like this. | Additions are marked like this. |
Line 2: | Line 2: |
Line 5: | Line 4: |
{{ |
{{{ |
Line 11: | Line 9: |
VBLYP | VBLYP |
Line 23: | Line 21: |
}}} | |
Line 24: | Line 23: |
}}} | Results: ||HF c_X ||Etot(a.u.) ||w1(eV) ||w2(eV) || ||0.0 (BLYP) ||-114.58954137 ||3.1626 ||5.5590 || || 0.5 (BHHLYP) || -114.54640539 || 3.3246 || 4.7647 || || 1.0 (HF-LYP) || || 2.1812 || 3.4426 || || || || HF || -113.97616771 || 2.1812 || 3.4426 || |
Change the amount of HF exchange in functionals
Only for BLYP series:
$scf RKS DFT # new functional with cX*HF+(1-cX)*B88 VBLYP hfexchange 0.0 charge 0 spin 1 THRESHCONV 1.d-12 1.d-10 OPTSCR 1 $end
Results:
HF c_X |
Etot(a.u.) |
w1(eV) |
w2(eV) |
0.0 (BLYP) |
-114.58954137 |
3.1626 |
5.5590 |
0.5 (BHHLYP) |
-114.54640539 |
3.3246 |
4.7647 |
1.0 (HF-LYP) |
|
2.1812 |
3.4426 |
|
|||
HF |
-113.97616771 |
2.1812 |
3.4426 |